2-(2,3-dihydro-1H-inden-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

• ChemBase编号: 371472
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H25N3O/c1-14-20(19-8-9-22-11-17(19)12-23-14)13-24-21(25)10-16-7-6-15-4-2-3-5-18(15)16/h2-5,12,16,22H,6-11,13H2,1H3,(H,24,25)
• InChIKey: LMIXLTVOJXVESZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.569997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9834316
• LogD (pH = 7.4): 0.54880583
• Log P: 2.045419
• 摩尔折射率: 100.0779 cm^3
• 极化性: 38.4838 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -1.7
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4